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	hartrees
Energy at 0K	-249.332579
Energy at 298.15K	-249.342209
Nuclear repulsion energy	219.066600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3033	17.45
2	A	3135	3025	18.43
3	A	3128	3018	38.66
4	A	3117	3008	25.02
5	A	3095	2987	1.71
6	A	3067	2960	8.41
7	A	3063	2955	19.04
8	A	3054	2946	14.12
9	A	3049	2942	1.07
10	A	2342	2260	3.96
11	A	1577	1522	5.52
12	A	1569	1514	11.58
13	A	1564	1509	10.75
14	A	1561	1506	6.84
15	A	1546	1491	1.32
16	A	1468	1416	6.62
17	A	1456	1405	7.97
18	A	1407	1357	0.63
19	A	1373	1324	0.59
20	A	1362	1314	0.83
21	A	1320	1273	0.07
22	A	1211	1168	2.19
23	A	1152	1111	10.61
24	A	1147	1106	0.94
25	A	1029	993	2.30
26	A	1019	983	3.02
27	A	989	954	6.67
28	A	898	867	0.21
29	A	834	804	2.08
30	A	777	750	3.79
31	A	611	590	0.32
32	A	572	552	1.46
33	A	403	389	0.57
34	A	346	334	0.27
35	A	284	274	0.31
36	A	228	220	0.15
37	A	221	214	1.17
38	A	184	178	3.63
39	A	87	84	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	-1.523	-0.303	0.123
N2	-2.600	-0.696	-0.083
C3	-0.044	1.653	-0.153
H4	-0.193	1.675	-1.237
H5	-0.794	2.294	0.319
H6	0.948	2.049	0.078
C7	2.324	-0.422	0.094
H8	2.446	-0.459	1.183
H9	3.013	-1.148	-0.351
H10	2.615	0.574	-0.254
C11	0.871	-0.759	-0.301
H12	0.748	-0.698	-1.389
H13	0.642	-1.787	0.000
C14	-0.166	0.195	0.366
H15	0.004	0.185	1.452

	C1	N2	C3	H4	H5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.1646	2.4670	2.7441	2.7043	3.4119	3.8487	4.1113	4.6382	4.2463	2.4739	2.7566	2.6282	1.4653	2.0824
N2	1.1646		3.4716	3.5702	3.5162	4.4889	4.9341	5.2076	5.6369	5.3695	3.4783	3.5932	3.4215	2.6298	3.1485
C3	2.4670	3.4716		1.0946	1.0940	1.0932	3.1576	3.5275	4.1503	2.8708	2.5832	2.7710	3.5108	1.5520	2.1746
H4	2.7441	3.5702	1.0946		1.7791	1.7809	3.5361	4.1686	4.3628	3.1722	2.8165	2.5574	3.7706	2.1822	3.0801
H5	2.7043	3.5162	1.0940	1.7791		1.7756	4.1410	4.3387	5.1756	3.8607	3.5322	3.7743	4.3384	2.1915	2.5231
H6	3.4119	4.4889	1.0932	1.7809	1.7756		2.8284	3.1236	3.8300	2.2502	2.8345	3.1206	3.8495	2.1827	2.5004
C7	3.8487	4.9341	3.1576	3.5361	4.1410	2.8284		1.0964	1.0951	1.0944	1.5424	2.1810	2.1680	2.5798	2.7554
H8	4.1113	5.2076	3.5275	4.1686	4.3387	3.1236	1.0964		1.7740	1.7774	2.1845	3.0909	2.5332	2.8144	2.5399
H9	4.6382	5.6369	4.1503	4.3628	5.1756	3.8300	1.0951	1.7740		1.7701	2.1772	2.5317	2.4803	3.5248	3.7520
H10	4.2463	5.3695	2.8708	3.1722	3.8607	2.2502	1.0944	1.7774	1.7701		2.1950	2.5279	3.0872	2.8744	3.1422
C11	2.4739	3.4783	2.5832	2.8165	3.5322	2.8345	1.5424	2.1845	2.1772	2.1950		1.0964	1.0960	1.5591	2.1713
H12	2.7566	3.5932	2.7710	2.5574	3.7743	3.1206	2.1810	3.0909	2.5317	2.5279	1.0964		1.7683	2.1707	3.0661
H13	2.6282	3.4215	3.5108	3.7706	4.3384	3.8495	2.1680	2.5332	2.4803	3.0872	1.0960	1.7683		2.1718	2.5309
C14	1.4653	2.6298	1.5520	2.1822	2.1915	2.1827	2.5798	2.8144	3.5248	2.8744	1.5591	2.1707	2.1718		1.0990
H15	2.0824	3.1485	2.1746	3.0801	2.5231	2.5004	2.7554	2.5399	3.7520	3.1422	2.1713	3.0661	2.5309	1.0990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C14	C3	109.663	C1	C14	C11	109.729
C1	C14	H15	107.745	N2	C1	C14	179.356
C3	C14	C11	112.261	C3	C14	H15	109.026
H4	C3	H5	108.761	H4	C3	H6	108.979
H4	C3	C14	109.871	H5	C3	H6	108.552
H5	C3	C14	110.641	H6	C3	C14	109.997
C7	C11	H12	110.350	C7	C11	H13	109.347
C7	C11	C14	112.568	H8	C7	H9	108.087
H8	C7	H10	108.448	H8	C7	C11	110.618
H9	C7	H10	107.883	H9	C7	C11	110.119
H10	C7	C11	111.573	C11	C14	H15	108.299
H12	C11	H13	107.529	H12	C11	C14	108.402
H13	C11	C14	108.501

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)

using model chemistry: B3LYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.377
2	N	-0.486
3	C	-0.525
4	H	0.206
5	H	0.210
6	H	0.204
7	C	-0.562
8	H	0.192
9	H	0.200
10	H	0.196
11	C	-0.346
12	H	0.205
13	H	0.211
14	C	-0.326
15	H	0.243

	x	y	z	Total
	3.601	1.225	0.444	3.830
CHELPG
AIM
ESP

	x	y	z
x	9.409	0.429	0.245
y	0.429	7.106	0.103
z	0.245	0.103	6.237

<r²>	200.004
(<r²>)^1/2	14.142

All results from a given calculation for C5H9N (Butanenitrile, 2-methyl-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₉N (Butanenitrile, 2-methyl-)